标题： V-Al合金电阻率异常温度依赖性的从头算研究 显示英文标题

标题： Ab initio study of anomalous temperature dependence of resistivity in V-Al alloys

摘要： V$_{1-x}$Al$_x$是一种表现出电阻率温度系数（TCR）交叉到负值的高电阻金属合金的代表性例子，称为Mooij相关性。尽管提出了许多解释这种异常行为的理论，但迄今为止还没有任何一种理论提供了令人满意的定量解释。在本工作中，我们使用一种结合Kubo-Greenwood公式和相干势近似（CPA）的第一性原理方法计算电导率。电导率的温度依赖性是在基于CPA的热原子振动模型中获得的。通过这种方法，我们在V$_{1-x}$Al$_x$中观察到了负TCR行为的交叉，温度系数遵循Mooij相关性，这与中等到高温范围内的实验观测结果一致。对结果的分析使我们能够明确识别出导致这种行为的非玻尔兹曼贡献，并将其描述为温度和成分的函数。 显示英文摘要

摘要： V$_{1-x}$Al$_x$ is a representative example of highly resistive metallic alloys exhibiting a crossover to a negative temperature coefficient of resistivity (TCR), known as the Mooij correlation. Despite numerous proposals to explain this anomalous behavior,none have provided a satisfactory quantitative explanation thus far. In this work, we calculate the electrical conductivity using an ab initio methodology that combines the Kubo-Greenwood formalism with the coherent potential approximation (CPA). The temperature dependence of the conductivity is obtained within a CPA-based model of thermal atomic vibrations. Using this approach, we observe the crossover to the negative TCR behavior in V$_{1-x}$Al$_x$, with the temperature coefficient following the Mooij correlation, which matches experimental observations in the intermediate-to-high temperature range.Analysis of the results allows us to clearly identify a non-Boltzmann contribution responsible for this behavior and describe it as a function of temperature and composition.